METHOD OF IDENTIFYING PROPERTIES OF MOLECULES UNDER OPEN BOUNDARY CONDITIONS

摘要

A method of determining at least one property of a liquid system using a modeling system, the liquid system including at least one molecule in a solvent, the modeling system including a processor, comprises generating a quantum model of the liquid system using the processor of the modeling system, the quantum model including a device region and a lead region, the device region being spherical, paraboloid, cubic or arbitrary in shape and encompassing the at least one molecule and a portion of the solvent of the liquid system, the lead region encompassing a region of the solvent surrounding the device region, determining a first property of the device region by solving a first quantum equation for the device region using the processor of the system, determining the first property of the lead region by solving the first quantum equation under open boundary conditions for the lead region using the processor of the system, and combining the first property of the device region with the first property of the lead region to arrive at a total first property for the liquid system using the processor of the system.